adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine

C63H84BBr2N5O3 — CID 157493138

IUPACadamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine
SMILESBrc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.C.C.NC12CC3CC(CC(C3)C1)C2.O=Cc1ccc(Br)cc1.OB(O)c1cccnc1.c1cncc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C22H26N2.C17H22BrN.C10H17N.C7H5BrO.C5H6BNO2.2CH4/c1-2-21(15-23-7-1)20-5-3-16(4-6-20)14-24-22-11-17-8-18(12-22)10-19(9-17)13-22;18-16-3-1-12(2-4-16)11-19-17-8-13-5-14(9-17)7-15(6-13)10-17;11-10-4-7-1-8(5-10)3-9(2-7)6-10;8-7-3-1-6(5-9)2-4-7;8-6(9)5-2-1-3-7-4-5;;/h1-7,15,17-19,24H,8-14H2;1-4,13-15,19H,5-11H2;7-9H,1-6,11H2;1-5H;1-4,8-9H;2*1H4
InChIKeyBXNBBCWOXCGFMC-UHFFFAOYSA-N
MW1130.02 g/mol
LogP13.52
Rot. Bonds9

About adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine

adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine (PubChem CID 157493138) has the molecular formula C63H84BBr2N5O3 and a molecular weight of 1130.02 g/mol. Its IUPAC name is adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound Nameadamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine
PubChem CID157493138
Molecular FormulaC63H84BBr2N5O3
Molecular Weight1130.02 g/mol
Exact Mass1127.50
IUPAC Nameadamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine
SMILESBrc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.C.C.NC12CC3CC(CC(C3)C1)C2.O=Cc1ccc(Br)cc1.OB(O)c1cccnc1.c1cncc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)c1
InChIInChI=1S/C22H26N2.C17H22BrN.C10H17N.C7H5BrO.C5H6BNO2.2CH4/c1-2-21(15-23-7-1)20-5-3-16(4-6-20)14-24-22-11-17-8-18(12-22)10-19(9-17)13-22;18-16-3-1-12(2-4-16)11-19-17-8-13-5-14(9-17)7-15(6-13)10-17;11-10-4-7-1-8(5-10)3-9(2-7)6-10;8-7-3-1-6(5-9)2-4-7;8-6(9)5-2-1-3-7-4-5;;/h1-7,15,17-19,24H,8-14H2;1-4,13-15,19H,5-11H2;7-9H,1-6,11H2;1-5H;1-4,8-9H;2*1H4
InChIKeyBXNBBCWOXCGFMC-UHFFFAOYSA-N
XLogP13.52
TPSA133.39 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.02
LogP ≤ 513.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine?
The IUPAC name of adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine (CID 157493138) is adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine?
The canonical SMILES for adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine is Brc1ccc(CNC23CC4CC(CC(C4)C2)C3)cc1.C.C.NC12CC3CC(CC(C3)C1)C2.O=Cc1ccc(Br)cc1.OB(O)c1cccnc1.c1cncc(-c2ccc(CNC34CC5CC(CC(C5)C3)C4)cc2)c1.
What is the InChIKey of adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine?
The InChIKey is BXNBBCWOXCGFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2.C17H22BrN.C10H17N.C7H5BrO.C5H6BNO2.2CH4/c1-2-21(15-23-7-1)20-5-3-16(4-6-20)14-24-22-11-17-8-18(12-22)10-19(9-17)13-22;18-16-3-1-12(2-4-16)11-19-17-8-13-5-14(9-17)7-15(6-13)10-17;11-10-4-7-1-8(5-10)3-9(2-7)6-10;8-7-3-1-6(5-9)2-4-7;8-6(9)5-2-1-3-7-4-5;;/h1-7,15,17-19,24H,8-14H2;1-4,13-15,19H,5-11H2;7-9H,1-6,11H2;1-5H;1-4,8-9H;2*1H4.
What are the key properties of adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine?
adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine has a molecular weight of 1130.02 g/mol, XLogP of 13.52, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;4-bromobenzaldehyde;N-[(4-bromophenyl)methyl]adamantan-1-amine;methane;pyridin-3-ylboronic acid;N-[(4-pyridin-3-ylphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 157493138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).